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#1 Multiwfn and wavefunction analysis » Problem in NTO analysis » 2020-03-11 22:28:48
- ghosh.naren13
- Replies: 1
I am trying to simulate the NTOs of a complex system.
But at the last step i.e generation of output of the calculation it gives an error " forrtl severe (9) permission to access file denied unit 10 "
Please help me .
Thank you
Dr. Narendra Nath Ghosh
Research Associate
University of Gour Banga
India
#2 Re: Multiwfn and wavefunction analysis » % contribution of a group to each molecular orbital from Qchem output » 2019-04-02 19:57:37
Dear Tian,
Thank you very much. It works nicely.
Best regards,
Narendra
#3 Multiwfn and wavefunction analysis » % contribution of a group to each molecular orbital from Qchem output » 2019-03-31 21:31:48
- ghosh.naren13
- Replies: 2
Dear Tian,
I want to calculate % contribution of a group to each molecular orbital like gausssum (http://gausssum.sourceforge.net/DocBook/ch06s02.html) from Qchem output file 5.1. by Multiwfn.
In gaussian 09 I have successfully do this with the keyword "pop=full iop(3/33=1,3/36=-1)," by gausssum"
I have tried to do it with the .fchk file from Qchem with the 8th option of Multiwfn. But failed.
Please let me know how to do this with Multiwfn
Thank you very much.
Dr. Narendra Nath Ghosh
Research Associate
https://scholar.google.com/citations?us … AAAJ&hl=en
University of Gour Banga
India
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